3-[3-(4-methoxyphenoxy)propyl]-1,3-benzoxazol-2-one

C17H17NO4 — CID 3153323

IUPAC3-[3-(4-methoxyphenoxy)propyl]-1,3-benzoxazol-2-one
SMILESCOc1ccc(OCCCn2c(=O)oc3ccccc32)cc1
InChIInChI=1S/C17H17NO4/c1-20-13-7-9-14(10-8-13)21-12-4-11-18-15-5-2-3-6-16(15)22-17(18)19/h2-3,5-10H,4,11-12H2,1H3
InChIKeyWEZNJWCSTQIALJ-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.07
Rot. Bonds6

About 3-[3-(4-methoxyphenoxy)propyl]-1,3-benzoxazol-2-one

3-[3-(4-methoxyphenoxy)propyl]-1,3-benzoxazol-2-one (PubChem CID 3153323) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenoxy)propyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[3-(4-methoxyphenoxy)propyl]-1,3-benzoxazol-2-one
PubChem CID3153323
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name3-[3-(4-methoxyphenoxy)propyl]-1,3-benzoxazol-2-one
SMILESCOc1ccc(OCCCn2c(=O)oc3ccccc32)cc1
InChIInChI=1S/C17H17NO4/c1-20-13-7-9-14(10-8-13)21-12-4-11-18-15-5-2-3-6-16(15)22-17(18)19/h2-3,5-10H,4,11-12H2,1H3
InChIKeyWEZNJWCSTQIALJ-UHFFFAOYSA-N
XLogP3.07
TPSA53.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyphenoxy)propyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[3-(4-methoxyphenoxy)propyl]-1,3-benzoxazol-2-one (CID 3153323) is 3-[3-(4-methoxyphenoxy)propyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[3-(4-methoxyphenoxy)propyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[3-(4-methoxyphenoxy)propyl]-1,3-benzoxazol-2-one is COc1ccc(OCCCn2c(=O)oc3ccccc32)cc1.
What is the InChIKey of 3-[3-(4-methoxyphenoxy)propyl]-1,3-benzoxazol-2-one?
The InChIKey is WEZNJWCSTQIALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-20-13-7-9-14(10-8-13)21-12-4-11-18-15-5-2-3-6-16(15)22-17(18)19/h2-3,5-10H,4,11-12H2,1H3.
What are the key properties of 3-[3-(4-methoxyphenoxy)propyl]-1,3-benzoxazol-2-one?
3-[3-(4-methoxyphenoxy)propyl]-1,3-benzoxazol-2-one has a molecular weight of 299.33 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxyphenoxy)propyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 3153323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).